[Wien] About mBJ convergence

[Laurence Marks]

With the older mixer, to start mBJ going it was best to run some
cycles with 0.1 and PRATT first, then switch to MSR1.

With the current mixer this should be better, perhaps sometimes you
might also want to start with a few (5-10) PRATT steps.

In general MSR1 converges much better.

On Sun, Sep 8, 2013 at 11:44 AM, Muhammad Sajjad <sajjadpu at gmail.com> wrote:
> Dear Okoye
> Thank you for your suggestion, I have tried this already and repeated it
> again with mixing factor 0.3, but the problem is still there. Any other
> suggestion Okoye and other Wien2k users please?
>
> Regards
>
>
> On Sat, Sep 7, 2013 at 9:36 PM, <okoyecmi at yahoo.com> wrote:
>>
>> I think you should increase the mixing factor after some initial scf
>> cycles. This is contained in the UG.
>> Regards
>> C M I Okoye
>> Sent from my BlackBerry wireless device from MTN
>>
>> -----Original Message-----
>> From: Muhammad Sajjad <sajjadpu at gmail.com>
>> Sender: wien-bounces at zeus.theochem.tuwien.ac.at
>> Date: Sat, 7 Sep 2013 21:29:42
>> To: wien<Wien at zeus.theochem.tuwien.ac.at>
>> Reply-To: A Mailing list for WIEN2k users
>> <wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] About mBJ convergence
>>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi